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Registro Completo |
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Biblioteca(s): |
Embrapa Instrumentação. |
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Data corrente: |
03/09/2025 |
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Data da última atualização: |
03/09/2025 |
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Tipo da produção científica: |
Artigo em Periódico Indexado |
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Autoria: |
BIBI, S.; HUANG, X.; WANG, Y.; LI, Y.; LU, G.; XIA, X.; ZHANG, K.; RIBEIRO, C.; HE, T.; BAHNEMANN, D. W.; PAN, J. H. |
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Afiliação: |
NORTH CHINA ELECTRIC POWER UNIVERSITY, BEIJING 102206, CHINA; , GUANGXI UNIVERSITY, NANNING 530004, GUANGXI, CHINA; NATIONAL CENTER FOR NANOSCIENCE AND TECHNOLOGY, BEIJING 100190, CHINA; SCHOOL OF RESOURCES, ENVIRONMENT AND MATERIALS, GUANGXI UNIVERSITY, NANNING 530004, GUANGXI, CHINA; SCHOOL OF ENERGY, POWER AND MECHANICAL ENGINEERING, NORTH CHINA ELECTRIC POWER UNIVERSITY, BEIJING 102206, CHINA; SCHOOL OF ENERGY, POWER AND MECHANICAL ENGINEERING, NORTH CHINA ELECTRIC POWER UNIVERSITY, BEIJING 102206, CHINA; SCHOOL OF ENERGY, POWER AND MECHANICAL ENGINEERING, NORTH CHINA ELECTRIC POWER UNIVERSITY, BEIJING 102206, CHINA; CAUE RIBEIRO DE OLIVEIRA, CNPDIA; N, NATIONAL CENTER FOR NANOSCIENCE AND TECHNOLOGY, BEIJING 100190, CHINA; INSTITUT FÜR TECHNISCHE CHEMIE, LEIBNIZ UNIVERSITAT HANNOVER, HANNOVER D-30167, GERMANY; SCHOOL OF ENERGY, POWER AND MECHANICAL ENGINEERING, NORTH CHINA ELECTRIC POWER UNIVERSITY, BEIJING 102206, CHINA. |
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Título: |
Electronic and catalytic insights into rare earth element-doped c-NiOOH for oxygen evolution and reduction: A DFT study |
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Ano de publicação: |
2025 |
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Fonte/Imprenta: |
Journal of Energy Chemistry, v. 110, 2025. |
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Páginas: |
581–592 |
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ISSN: |
2095-4956 |
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DOI: |
https://doi.org/10.1016/j.jechem.2025.07.003 |
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Idioma: |
Inglês |
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Conteúdo: |
The rational design of Ni-based catalysts is essential due to their abundance and low cost for advancing sustainable energy technologies, particularly for water splitting and fuel cells. This study employs spinpolarized density functional theory (DFT) to examine the influence of anchoring rare-earth elements on the c-NiOOH lattice surface, aiming to identify the optimal catalytic site for the oxygen evolution reaction (OER) and oxygen reduction reaction (ORR). Following the identification of an appropriate active site through Ni vacancy, a rare earth element (REE1) is introduced as a dopant for single-atom catalysis (SACs). The structural, thermodynamic, and catalytic characteristics of all newly designed REE1/cNiOOH catalysts have been extensively studied. Among the newly developed catalysts, Tb1/c-NiOOH exhibits the lowest OER overpotential of (0.36 V), while Ce1/c-NiOOH and Pr1/c-NiOOH also demonstrate excellent OER performance (0.51 and 0.41 V), respectively. Notably, Nd1/c-NiOOH and Pm1/c-NiOOH exhibit efficient ORR activity, with low overpotentials of (0.63 and 0.61 V) due to their balanced adsorption and desorption energies of intermediates. Bader charge analysis reveals strong electron donation from doped REE1 to the surface. This study identified Ce1, Pr1, Nd1, and Tb1 anchoring catalysts as highly promising for water-splitting applications. Moreover, Nd1 and Pm1 doping markedly improve ORR performance, underscoring their promise for enhanced electrochemical applications in metal-air batteries. The catalytic performance of all newly developed catalysts was further evaluated using electronic descriptors. The catalytic performance was further assessed using the volcano curve and scaling relationships for the adsorbed intermediates. This study offers an extensive theoretical foundation for designing cost-effective and high-performance REE1/c-NiOOH electrocatalysts. MenosThe rational design of Ni-based catalysts is essential due to their abundance and low cost for advancing sustainable energy technologies, particularly for water splitting and fuel cells. This study employs spinpolarized density functional theory (DFT) to examine the influence of anchoring rare-earth elements on the c-NiOOH lattice surface, aiming to identify the optimal catalytic site for the oxygen evolution reaction (OER) and oxygen reduction reaction (ORR). Following the identification of an appropriate active site through Ni vacancy, a rare earth element (REE1) is introduced as a dopant for single-atom catalysis (SACs). The structural, thermodynamic, and catalytic characteristics of all newly designed REE1/cNiOOH catalysts have been extensively studied. Among the newly developed catalysts, Tb1/c-NiOOH exhibits the lowest OER overpotential of (0.36 V), while Ce1/c-NiOOH and Pr1/c-NiOOH also demonstrate excellent OER performance (0.51 and 0.41 V), respectively. Notably, Nd1/c-NiOOH and Pm1/c-NiOOH exhibit efficient ORR activity, with low overpotentials of (0.63 and 0.61 V) due to their balanced adsorption and desorption energies of intermediates. Bader charge analysis reveals strong electron donation from doped REE1 to the surface. This study identified Ce1, Pr1, Nd1, and Tb1 anchoring catalysts as highly promising for water-splitting applications. Moreover, Nd1 and Pm1 doping markedly improve ORR performance, underscoring their promise for enhanced electrochemical applica... Mostrar Tudo |
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Palavras-Chave: |
C-phase NiOOH; Density functional theory (DFT); Oxygen evolution reaction (OER); Oxygen reduction reaction; Single atom catalysis (SACs). |
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Categoria do assunto: |
-- |
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Marc: |
LEADER 02895naa a2200337 a 4500
001 2178491
005 2025-09-03
008 2025 bl uuuu u00u1 u #d
022 $a2095-4956
024 7 $ahttps://doi.org/10.1016/j.jechem.2025.07.003$2DOI
100 1 $aBIBI, S.
245 $aElectronic and catalytic insights into rare earth element-doped c-NiOOH for oxygen evolution and reduction$bA DFT study$h[electronic resource]
260 $c2025
300 $a581–592
520 $aThe rational design of Ni-based catalysts is essential due to their abundance and low cost for advancing sustainable energy technologies, particularly for water splitting and fuel cells. This study employs spinpolarized density functional theory (DFT) to examine the influence of anchoring rare-earth elements on the c-NiOOH lattice surface, aiming to identify the optimal catalytic site for the oxygen evolution reaction (OER) and oxygen reduction reaction (ORR). Following the identification of an appropriate active site through Ni vacancy, a rare earth element (REE1) is introduced as a dopant for single-atom catalysis (SACs). The structural, thermodynamic, and catalytic characteristics of all newly designed REE1/cNiOOH catalysts have been extensively studied. Among the newly developed catalysts, Tb1/c-NiOOH exhibits the lowest OER overpotential of (0.36 V), while Ce1/c-NiOOH and Pr1/c-NiOOH also demonstrate excellent OER performance (0.51 and 0.41 V), respectively. Notably, Nd1/c-NiOOH and Pm1/c-NiOOH exhibit efficient ORR activity, with low overpotentials of (0.63 and 0.61 V) due to their balanced adsorption and desorption energies of intermediates. Bader charge analysis reveals strong electron donation from doped REE1 to the surface. This study identified Ce1, Pr1, Nd1, and Tb1 anchoring catalysts as highly promising for water-splitting applications. Moreover, Nd1 and Pm1 doping markedly improve ORR performance, underscoring their promise for enhanced electrochemical applications in metal-air batteries. The catalytic performance of all newly developed catalysts was further evaluated using electronic descriptors. The catalytic performance was further assessed using the volcano curve and scaling relationships for the adsorbed intermediates. This study offers an extensive theoretical foundation for designing cost-effective and high-performance REE1/c-NiOOH electrocatalysts.
653 $aC-phase NiOOH
653 $aDensity functional theory (DFT)
653 $aOxygen evolution reaction (OER)
653 $aOxygen reduction reaction
653 $aSingle atom catalysis (SACs)
700 1 $aHUANG, X.
700 1 $aWANG, Y.
700 1 $aLI, Y.
700 1 $aLU, G.
700 1 $aXIA, X.
700 1 $aZHANG, K.
700 1 $aRIBEIRO, C.
700 1 $aHE, T.
700 1 $aBAHNEMANN, D. W.
700 1 $aPAN, J. H.
773 $tJournal of Energy Chemistry$gv. 110, 2025.
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Registro original: |
Embrapa Instrumentação (CNPDIA) |
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| Registros recuperados : 25 | |
| 2. |  | MAFFIOLETTI, M. A.; BOGO, A.; VALDEBENITO-SANHUEZA, R. M. Crescimento micelial e produção de conídios de Cryptosporiosis perennans, agente causal da mancha foliar da 'Gala', em diferentes meios de cultura. Fitopatologia Brasileira, Brasília, DF, v. 32, p. S 167 ago. 2007. Suplemento. Edição dos resumos do XL Congresso Brasileiro de Fitopatologia, Maringá, 13 a 17 de agosto de 2007. 167 Resumo 286.| Tipo: Resumo em Anais de Congresso |
| Biblioteca(s): Embrapa Uva e Vinho. |
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| 3. | | ALVES, S. A. M.; NUNES, C. C.; BOGO, A. Manejo de doenças. In: FIORAVANÇO, J. C.; ANTONIOLLI, L. R. (Ed.). Pera: o produtor pergunta, a Embrapa responde. Brasília, DF: Embrapa, 2016. p. 149. Cap. 14.| Tipo: Capítulo em Livro Técnico-Científico |
| Biblioteca(s): Embrapa Uva e Vinho. |
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| 5. | | BOGO, A.; MAFFIOLETTI, M. A.; VALDEBENITO SANHUEZA, R. M.; CASA, R. T. Caracterização morfológica de isolados de Cryptosporiosis perennans em diferentes meios de cultura. Tropical Plant Pathology, Brasília, DF, v. 33, n. 3, p. 248-251, 2008. Título em inglês: Morphological characterization of Cryptosporiopsis perennans isolates in different culture media.| Tipo: Artigo em Periódico Indexado | Circulação/Nível: Nacional - A |
| Biblioteca(s): Embrapa Uva e Vinho. |
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| 8. | | NICKEL, O.; FAJARDO, T. V. M.; BERNARDI, J.; SINSKI, I.; SILVA, F. N. DA; BOGO, A. Ocorrência de vírus em morangos no Rio Grande do Sul e detecção biológica e molecular. In: SIMPÓSIO NACIONAL DO MORANGO, 3.; ENCONTRO SOBRE PEQUENAS FRUTAS E FRUTAS NATIVAS DO MERCOSUL, 2., 2006, Pelotas. Resumos... Pelotas: Embrapa Clima Temperado, 2006. (Embrapa Clima Temperado. Documentos, 167). 1 CD-ROM. Resumo.| Tipo: Resumo em Anais de Congresso |
| Biblioteca(s): Embrapa Uva e Vinho. |
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| 9. | | RUSSI, A.; COMPARIM, C. C.; BOGO, A.; VALDEBENITO-SANHUEZA, R. M.; RITSCHEL, P. S. Variabilidade genética de Cryptosporiopsis spp., causador da podridão "Olho-de-boi". Tropical Plant Pathology, Brasília, DF, v. 34, p. S191, ago. 2009. Suplemento. Resumo apresentado no XLII Congresso Brasileiro de Fitopatologia, Rio de Janeiro, 2009.| Tipo: Artigo em Periódico Indexado | Circulação/Nível: B - 2 |
| Biblioteca(s): Embrapa Uva e Vinho. |
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| 10. | | BUFFARA, C. R. S.; ANGELOTTI, F.; VIEIRA, R. A.; BOGO, A.; TESSMANN, D. J.; BEM, B. P. de. Elaboration and validation of a diagrammatic scale to assess downy mildew severity in grapevine. Ciência Rural, Santa Maria, v. 44, n. 8, p. 1384-1391, ago, 2014.| Tipo: Artigo em Periódico Indexado | Circulação/Nível: A - 2 |
| Biblioteca(s): Embrapa Semiárido. |
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| 11. | | GIARETTA, D. R.; BOGO, A.; COELHO, C. M. M.; GUIDOLIN, A. F.; DANTAS, A. C. de M.; GOMES, E. A. ITS-rDNA phylogeny of Colletotrichum spp. causal agent of apple glomerella leaf spot. Ciência Rural, Santa Maria, v. 40, n. 4, p. 806-812, abr. 2010.| Tipo: Artigo em Periódico Indexado | Circulação/Nível: B - 1 |
| Biblioteca(s): Embrapa Milho e Sorgo. |
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| 12. | | NUNES, C. C.; ALVES, S. A. M.; BOGO, A.; CASA, R. T.; CZERMAINSKI, A. B. C.; SILVA, F. N. da. Optimal conditions for conidial germination and infection of European pear leaves by Diplocarpon mespili. Tropical Plant Pathology, v. 41, n. 2, p. 78-83, April 2016.| Tipo: Artigo em Periódico Indexado | Circulação/Nível: A - 2 |
| Biblioteca(s): Embrapa Uva e Vinho. |
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| 14. | | PEREIRA, F. S.; STEMPKOWSKI, L. A.; LAU, D.; FAJARDO, T. V. M.; NHANI JUNIOR, A.; BOGO, A.; CASA, R. T.; SILVA, F. N. da. Caracterização molecular do vírus da espiga branca do trigo no Brasil. In: REUNIÃO DA COMISSÃO BRASILEIRA DE PESQUISA DE TRIGO E TRITICALE, 14., 2021, Passo Fundo. Atas e resumos. Castro: Fundação ABC, 2021. p. 276-279.| Tipo: Artigo em Anais de Congresso |
| Biblioteca(s): Embrapa Agricultura Digital. |
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| 15. | | PEREIRA, F. S.; STEMPKOWSKI, L. A.; LAU, D.; FAJARDO, T. V. M.; NHANI JUNIOR, A.; BOGO, A.; CASA, R. T.; SILVA, F. N. da. Caracterização molecular do vírus da espiga branca do trigo no Brasil. In: REUNIÃO DA COMISSÃO BRASILEIRA DE PESQUISA DE TRIGO E TRITICALE, 14., 2021. Atas e resumos... Castro: Fundação ABC: Passo Fundo: Biotrigo Genética, 2021. p. 276-279.| Tipo: Resumo em Anais de Congresso |
| Biblioteca(s): Embrapa Trigo. |
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| 16. | | PEREIRA, F. S.; STEMPKOWSKI, L. A.; LAU, D.; FAJARDO, T. V. M.; NHANI JUNIOR, A.; BOGO, A.; SILVA, F. N. da. Caracterização molecular do vírus da espiga branca do trigo no Brasil. In: REUNIÃO DA COMISSÃO BRASILEIRA DE PESQUISA DE TRIGO E TRITICALE, 14., 2021, Passo Fundo. Atas e Resumos... Passo Fundo: Fundação ABC/Biotrigo Genética, 2021. p. 276-279.| Tipo: Artigo em Anais de Congresso |
| Biblioteca(s): Embrapa Uva e Vinho. |
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| 17. | | SAVI, A.; GORAYEBE, E. S.; NASCIMENTO, S. C.; FARIA, C. B. DE; FAJARDO, T. V. M.; NHANI JUNIOR, A.; BOGO, A.; CASA, R. T.; SILVA, F. N. da. Near-complete genome sequence and seed transmission evaluation of Physalis rugose mosaic virus from southern Brazil. Ciência Rural, Santa Maria, v.51, n. 4, e20200702, 2021.| Tipo: Artigo em Periódico Indexado | Circulação/Nível: A - 2 |
| Biblioteca(s): Embrapa Agricultura Digital; Embrapa Uva e Vinho. |
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| 18. | | BOGO, A.; GONÇALVES, M. J.; SANHUEZA, R. M. V.; RUFATO, L.; CASA, R. T.; BEM, B. P. de; SILVA, F. N. da. Relationship among Entomosporium severity, defoliation, and vegetative-reproductive variables in pear in Brazil. Pesquisa Agropecuária Brasileira, Brasília, DF, v. 53, n. 8, p. 892-899, Aug. 2018. Título em português: Relação entre severidade da entomosporiose, desfolha e variáveis vegetativas-reprodutivas em pereira no Brasil.| Biblioteca(s): Embrapa Unidades Centrais. |
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| 19. | | VALDEBENITO-SANHUEZA, R. M.; BECKER, W. F.; BOGO, A.; CASTRO, L. A. S. de; FLORES CANTILLANO, R. F.; KATSURAYAMA, Y.; STADNIK, M.; DEL PONTE, E.; BARTNICKI, V. A.; COMPARIN, C. C.; ARAÚJO, L.; SPOLTI, P. Caracterização e controle das doenças de verão. In: NACHTIGALL, G. R. (Ed.). Inovações tecnológicas para o setor da maçã - Inovamaçã. Bento Gonçalves: Embrapa Uva e Vinho, 2011. p. 23-105. il., color.| Tipo: Capítulo em Livro Técnico-Científico |
| Biblioteca(s): Embrapa Clima Temperado; Embrapa Uva e Vinho. |
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| 20. | | STEMPKOWSKI, L. A.; PEREIRA, F. S.; VALENTE, J. B.; FARIAS, M.; LAU, D.; DALMAGO, G. A.; SANTI, A.; MAR, T. B.; KUHNEM, P.; CASA, R. T.; BOGO, A.; SILVA, F. N. da. Management of wheat stripe mosaic virus by crop rotation. European Journal of Plant Pathology, v. 158, p. 349-361, July 2020.| Tipo: Artigo em Periódico Indexado | Circulação/Nível: A - 2 |
| Biblioteca(s): Embrapa Trigo. |
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| Registros recuperados : 25 | |
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